1.3.0 ATTENTION Name Updated: minor breakdown DMFT_ED --> EDIPACK2

IF YOU UPDATE SOME MINOR CHANGES ARE REQUIRED TO YOUR DRIVERS. USE DMFT_ED --> USE EDIPACK2 The whole library has been updated with the new (possibly last) name. DMFT_ED (used before) has been ported (hopefully) everywhere to EDIPACK2. Name of the library: edipack2 Name of the module: EDIPACK2 e.g. program test USE EDIPACK2 ... end test All files are now compliant with this naming convention. Testing CI workflow.
aamaricci · Jan 13, 2024 · 4240bf1 · 4240bf1
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diff --git a/.github/workflows/PushWorkflow.yml b/.github/workflows/PushWorkflow.yml
@@ -1,4 +1,4 @@
-name: CI DMFT_ED test workflow 
+name: CI EDIpack2 test workflow 
 
 on: push
 
@@ -7,7 +7,7 @@ defaults:
     shell: bash -l {0}
 
 jobs:
-  test-QcmP:
+  test-EDIpack2:
     runs-on: ${{ matrix.os }}
     strategy:
       fail-fast: false
@@ -38,14 +38,14 @@ jobs:
 
 # Build EDIpack2
       - name: Cloning EDIpack2
-        run: git clone https://github.com/aamaricci/EDIpack2.0 EDIpack2
+        run: git clone https://github.com/aamaricci/EDIpack2.0.git EDIpack2
       - name: Install EDIpack2
         run: |
           source ~/.scifor_config_user
           export PKG_CONFIG_PATH=~/.pkgconfig.d
           export GLOB_INC=$( pkg-config --cflags scifor )
           export GLOB_LIB=$( pkg-config --libs   scifor  | sed  "s/;/ /g"  | sed 's/\\/  /g' )
-          EDIpack2/bin/ci_setup_dmft_ed.sh
+          EDIpack2/bin/ci_setup_edipack2.sh
 
 
 
@@ -55,10 +55,10 @@ jobs:
       - name: Building tests
         run:  |
           source ~/.scifor_config_user
-          source ~/.dmft_ed_config_user
+          source ~/.edipack2_config_user
           export PKG_CONFIG_PATH=~/.pkgconfig.d
-          export GLOB_INC=$( pkg-config --cflags scifor dmft_ed)
-          export GLOB_LIB=$( pkg-config --libs   scifor dmft_ed | sed  "s/;/ /g"  | sed 's/\\/  /g' )
+          export GLOB_INC=$( pkg-config --cflags scifor edipack2)
+          export GLOB_LIB=$( pkg-config --libs   scifor edipack2 | sed  "s/;/ /g"  | sed 's/\\/  /g' )
           cd EDIpack2/test
           export TERM=xterm
           make all

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -2,7 +2,7 @@
 # DMFTED PROJECT
 ##################################################
 CMAKE_MINIMUM_REQUIRED(VERSION 3.0.0)
-PROJECT(dmft_ed Fortran)
+PROJECT(edipack2 Fortran)
 SET(VERSION 0.4.7)
 
 
@@ -122,7 +122,7 @@ ADD_SUBDIRECTORY(${LIB_SRC}/ED_NONSU2)
 
 ADD_SUBDIRECTORY(${LIB_SRC})
 
-ADD_LIBRARY(dmft_ed STATIC
+ADD_LIBRARY(edipack2 STATIC
   $<TARGET_OBJECTS:ED_INIT_LIB>
   $<TARGET_OBJECTS:ED_BATH_LIB>
   $<TARGET_OBJECTS:ED_IO_LIB>

diff --git a/README.md b/README.md
@@ -1,12 +1,12 @@
 # EDIpack2.0: Massively parallel Exact Diagonalization for generic Quantum Impurity problems
 
-[![TestSuite](https://img.shields.io/github/actions/workflow/status/aamaricci/DMFT_ED/PushWorkflow.yml?label=TestSuite&logo=Fortran&style=flat-square)](https://github.com/aamaricci/DMFT_ED/actions/workflows/PushWorkflow.yml) 
+[![TestSuite](https://img.shields.io/github/actions/workflow/status/aamaricci/EDIpack2.0/PushWorkflow.yml?label=TestSuite&logo=Fortran&style=flat-square)](https://github.com/aamaricci/EDIpack2/actions/workflows/PushWorkflow.yml) 
 
 <!-- TO BE SETUP ASAP
 [![Coverage]()]()
 [![api docs](https://img.shields.io/static/v1?label=API&message=documentation&color=734f96&logo=read-the-docs&logoColor=white&style=flat-square)](https://qcmplab.github.io/DMFT_ED)
 -->
-A suitable extension of ![EDIpack](https://github.com/aamaricci/EDIpack): a  Lanczos based method 
+A suitable extension of [EDIpack](https://github.com/aamaricci/EDIpack): a  Lanczos based method 
 for the solution of generic Quantum Impurity problems,  exploiting distributed memory MPI parallelisation.
 This updated version, aims to solve single-site, multi-orbital models, in either  *normal*, *superconducting* (s-wave) or *Spin-non-conserving* (e.g. with Spin-Orbit Coupling or in-plane magnetization) phases, including electron-phonons coupling. The code works at zero and low temperatures.   
 
@@ -27,13 +27,13 @@ The code is based on:
 ### Installation
 
 Installation is available using CMake. In the current v0.0.1 API are only provided in Fortran. In a future release Python and C/C++ API will be included.  
-The software gives acces to the static library `libdmft_ed.a` and the related modules `DMFT_ED`
+The software gives acces to the static library `libedipack2.a` and the related modules `EDIPACK2`
 
 Clone the repo:
 
-`git clone https://github.com/aamaricci/EDIpack2.0`
+`git clone https://github.com/aamaricci/EDIpack2.0 EDIpack2`
 
-And from the repository directory (`cd EDIpack2.0`) make a standard out-of-source CMake compilation:
+And from the repository directory (`cd EDIpack2`) make a standard out-of-source CMake compilation:
 
 `mkdir build`
 `cd build`
@@ -45,14 +45,14 @@ And from the repository directory (`cd EDIpack2.0`) make a standard out-of-sourc
 Please follow the instructions on the screen to complete installation on your environment.  
 The library can be loaded using one of the following, automatically generated, files :  
 
-* pkg-config file in `~/.pkg-config.d/dmft_ed.pc`  
-* environment module file `~/.modules.d/dmft_ed/<PLAT>`  
+* pkg-config file in `~/.pkg-config.d/EDIpack2.pc`  
+* environment module file `~/.modules.d/EDIpack2/<PLAT>`  
 * homebrew `bash` script `<PREFIX>/bin/configvars.sh`
 
 
 The `CMake` compilation can be controlled using the following additional variables, default values between `< >`:   
 
-* `-DPREFIX=prefix directory <~/opt/dmft_ed/VERSION/PLAT/[GIT_BRANCH]>` 
+* `-DPREFIX=prefix directory <~/opt/EDIpack2/VERSION/PLAT/[GIT_BRANCH]>` 
 
 * `-DUSE_MPI=<yes>/no`  
 

diff --git a/bin/ci_setup_dmft_ed.sh b/bin/ci_setup_dmft_ed.sh
diff --git a/bin/ci_setup_edipack2.sh b/bin/ci_setup_edipack2.sh
@@ -0,0 +1,20 @@
+#Building EDIpack2
+#Errors
+set -e
+
+cd EDIpack2
+mkdir build
+cd build
+
+echo "cmake .."
+cmake ..
+
+echo "make"
+make
+
+echo "make install"
+make install
+
+echo "source ~/opt/EDIpack2/gnu/*/bin/edipack2_config_user.sh" >> ~/.edipack2_config_user
+echo -e "\e[32m EDIpack2 installed and sourced \e[0m"
+
diff --git a/etc/dmft_ed.pc.in → etc/edipack2.pc.in b/etc/dmft_ed.pc.in → etc/edipack2.pc.in
@@ -3,10 +3,10 @@ exec_prefix=${prefix}/bin
 includedir=${prefix}/include
 libdir=${prefix}/lib
 
-Name: dmft_ed
+Name: edipack2
 Description: The EDIpack2.0 library
 Cflags: -I${includedir}
-Libs: -L${libdir} -ldmft_ed
+Libs: -L${libdir} -ledipack2
 Version:@VERSION@
 
 
diff --git a/etc/dmft_ed_config_global.sh.in → etc/edipack2_config_global.sh.in b/etc/dmft_ed_config_global.sh.in → etc/edipack2_config_global.sh.in
diff --git a/etc/dmft_ed_config_user.sh.in → etc/edipack2_config_user.sh.in b/etc/dmft_ed_config_user.sh.in → etc/edipack2_config_user.sh.in
diff --git a/etc/environment_modules/module.in b/etc/environment_modules/module.in
@@ -14,7 +14,7 @@ proc ModulesHelp { } {
 module-whatis "EDIpack2.0 library in Fortran"
 
 
-setenv       DMFT_ED_ROOT  		 $root
+setenv       EDIPACK2_ROOT  		 $root
 setenv	     FC			 $compiler
 setenv	     F90		 $compiler
 prepend-path LD_LIBRARY_PATH    "$root/lib"

diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
@@ -1,4 +1,4 @@
-# # DMFT_ED library
+# EDIPACK2 library
 #Generate version module:
 CONFIGURE_FILE(${LIB_SRC}/revision.in ${LIB_SRC}/ED_VERSION.f90 @ONLY)
 
@@ -24,6 +24,6 @@ FILE(GLOB ED_GLOB_SRC
   ED_CHI_FUNCTIONS.f90
   ED_OBSERVABLES.f90
   ED_MAIN.f90
-  DMFT_ED.f90
+  EDIPACK2.f90
   )
 ADD_LIBRARY(ED_GLOB_LIB OBJECT ${ED_GLOB_SRC})
diff --git a/src/DMFT_ED.f90 → src/EDIPACK2.f90 b/src/DMFT_ED.f90 → src/EDIPACK2.f90
@@ -1,4 +1,4 @@
-MODULE DMFT_ED
+MODULE EDIPACK2
   USE ED_INPUT_VARS  , only: &
        ed_read_input , &
        ed_update_input,&
@@ -76,7 +76,7 @@ MODULE DMFT_ED
        ed_get_eknot           , &
        ed_get_doubles         , &
        ed_get_density_matrix
-  
+
 
   USE ED_MAIN, only:    &
        ed_init_solver , &
@@ -86,5 +86,5 @@ MODULE DMFT_ED
   USE ED_BATH_FIT,  only: ed_chi2_fitgf
 
 
-END MODULE DMFT_ED
+END MODULE EDIPACK2
 
diff --git a/src/ED_AUX_FUNX.f90 b/src/ED_AUX_FUNX.f90
@@ -3,7 +3,7 @@ MODULE ED_AUX_FUNX
   USE ED_VARS_GLOBAL
   USE SF_TIMER
   USE SF_LINALG, only: eye
-  USE SF_PAULI
+  USE SF_SPIN
   USE SF_MISC, only: assert_shape
   USE SF_IOTOOLS, only:free_unit,reg,txtfy
   USE SF_ARRAYS,  only: arange,linspace

diff --git a/src/ED_BATH/CMakeLists.txt b/src/ED_BATH/CMakeLists.txt
@@ -1,4 +1,4 @@
-# DMFT_ED library
+# EDIpack2 library
 FILE(GLOB ED_BATH_SRC
   ED_BATH_AUX.f90
   ED_BATH_DIM.f90

diff --git a/src/ED_BATH/ED_BATH_FUNCTIONS.f90 b/src/ED_BATH/ED_BATH_FUNCTIONS.f90
@@ -2,7 +2,7 @@ MODULE ED_BATH_FUNCTIONS
   USE SF_CONSTANTS, only: zero
   USE SF_IOTOOLS, only:free_unit,reg,file_length,txtfy,str
   USE SF_LINALG, only: eye,inv,diag,zeye,inv_her,kron
-  USE SF_PAULI, only: pauli_sigma_z
+  USE SF_SPIN, only: pauli_sigma_z
   USE ED_INPUT_VARS
   USE ED_VARS_GLOBAL
   USE ED_AUX_FUNX

diff --git a/src/ED_BATH/ED_FIT_GENERAL.f90 b/src/ED_BATH/ED_FIT_GENERAL.f90
@@ -1,6 +1,6 @@
 MODULE ED_FIT_GENERAL
   USE ED_FIT_COMMON
-  USE SF_PAULI, only: pauli_sigma_z
+  USE SF_SPIN, only: pauli_sigma_z
   USE SF_LINALG, only: kron, diag
 
   implicit none

diff --git a/src/ED_BATH/ED_FIT_REPLICA.f90 b/src/ED_BATH/ED_FIT_REPLICA.f90
@@ -1,6 +1,6 @@
 MODULE ED_FIT_REPLICA
   USE ED_FIT_COMMON
-  USE SF_PAULI, only: pauli_sigma_z
+  USE SF_SPIN, only: pauli_sigma_z
   USE SF_LINALG, only: kron
 
   implicit none

diff --git a/src/ED_IO/CMakeLists.txt b/src/ED_IO/CMakeLists.txt
@@ -1,4 +1,4 @@
-# DMFT_ED library
+# EDIpack2 library
 FILE(GLOB ED_IO_SRC
   ED_IO.f90  
   )

diff --git a/src/ED_IO/ED_IO.f90 b/src/ED_IO/ED_IO.f90
@@ -6,7 +6,7 @@ MODULE ED_IO
   USE ED_BATH
   !
   USE SF_LINALG
-  USE SF_PAULI
+  USE SF_SPIN
   USE SF_ARRAYS,  only: linspace,arange
   USE SF_IOTOOLS, only: str,reg,free_unit,splot,sread
   USE SF_MISC,    only: assert_shape

diff --git a/src/ED_NONSU2/CMakeLists.txt b/src/ED_NONSU2/CMakeLists.txt
@@ -1,4 +1,4 @@
-# DMFT_ED library
+# EDIpack2 library
 FILE(GLOB ED_NONSU2_LIB_SRC
   ED_HAMILTONIAN_NONSU2_COMMON.f90
   ED_HAMILTONIAN_NONSU2_STORED_HxV.f90

diff --git a/src/ED_NORMAL/CMakeLists.txt b/src/ED_NORMAL/CMakeLists.txt
@@ -1,4 +1,4 @@
-# DMFT_ED library
+# EDIpack2 library
 FILE(GLOB ED_NORMAL_LIB_SRC
   ED_HAMILTONIAN_NORMAL_COMMON.f90
   ED_HAMILTONIAN_NORMAL_STORED_HxV.f90

diff --git a/src/ED_SUPERC/CMakeLists.txt b/src/ED_SUPERC/CMakeLists.txt
@@ -1,4 +1,4 @@
-# DMFT_ED library
+# EDIpack2 library
 FILE(GLOB ED_SUPERC_LIB_SRC
   ED_HAMILTONIAN_SUPERC_COMMON.f90
   ED_HAMILTONIAN_SUPERC_STORED_HxV.f90

diff --git a/test/src/ED_GENERAL/ED_NORMAL/Makefile b/test/src/ED_GENERAL/ED_NORMAL/Makefile
@@ -11,8 +11,8 @@ OBJS=../../ASSERTING.o
 
 #NO NEED TO CHANGE DOWN HERE, only expert mode.
 #########################################################################
-GLOB_INC:=$(shell pkg-config --cflags dmft_ed scifor)
-GLOB_LIB:=$(shell pkg-config --libs   dmft_ed scifor | sed  "s/;/ /g"  | sed 's/\\/  /g')
+GLOB_INC:=$(shell pkg-config --cflags edipack2 scifor)
+GLOB_LIB:=$(shell pkg-config --libs   edipack2 scifor | sed  "s/;/ /g"  | sed 's/\\/  /g')
 
 
 ifeq ($(PLAT),intel)

diff --git a/test/src/ED_GENERAL/ED_NORMAL/ed_general_normal.f90 b/test/src/ED_GENERAL/ED_NORMAL/ed_general_normal.f90
@@ -1,5 +1,5 @@
 program ed_general_normal
-  USE DMFT_ED
+  USE EDIPACK2
   USE SCIFOR
   USE MPI
   USE SF_MPI
@@ -57,8 +57,8 @@ program ed_general_normal
   allocate(Smats(Nspin,Nspin,Norb,Norb,Lmats))
   !
   ! Matrices for general hamiltonian
-  gammaN =kron_pauli( pauli_sigma_0, pauli_tau_0)
-  gammaE0=kron_pauli( pauli_sigma_0, pauli_tau_x )
+  gammaN =kron( pauli_sigma_0, pauli_tau_0)
+  gammaE0=kron( pauli_sigma_0, pauli_tau_x )
   !
   allocate(Hloc(Nspin,Nspin,Norb,Norb))
   allocate(H0(Nso))

diff --git a/test/src/ED_GENERAL/ED_SUPERC/Makefile b/test/src/ED_GENERAL/ED_SUPERC/Makefile
@@ -11,8 +11,8 @@ OBJS=../../ASSERTING.o
 
 #NO NEED TO CHANGE DOWN HERE, only expert mode.
 #########################################################################
-GLOB_INC:=$(shell pkg-config --cflags dmft_ed scifor)
-GLOB_LIB:=$(shell pkg-config --libs   dmft_ed scifor | sed  "s/;/ /g"  | sed 's/\\/  /g')
+GLOB_INC:=$(shell pkg-config --cflags edipack2 scifor)
+GLOB_LIB:=$(shell pkg-config --libs   edipack2 scifor | sed  "s/;/ /g"  | sed 's/\\/  /g')
 
 
 ifeq ($(PLAT),intel)

diff --git a/test/src/ED_GENERAL/ED_SUPERC/ed_general_superc.f90 b/test/src/ED_GENERAL/ED_SUPERC/ed_general_superc.f90
@@ -1,5 +1,5 @@
 program ed_general_superc
-  USE DMFT_ED
+  USE EDIPACK2
   USE SCIFOR
   USE MPI
   USE SF_MPI
@@ -60,9 +60,9 @@ program ed_general_superc
   allocate(Smats(2,Nspin,Nspin,Norb,Norb,Lmats))
   !
   ! Matrices for general hamiltonian in Nambu representation
-  gammaN    =kron_pauli( pauli_sigma_z, pauli_tau_0)
-  gammaPhiAA=kron_pauli( pauli_sigma_x, pauli_tau_0 )
-  gammaPhiAB=kron_pauli( pauli_sigma_x, pauli_tau_x )
+  gammaN    =kron( pauli_sigma_z, pauli_tau_0)
+  gammaPhiAA=kron( pauli_sigma_x, pauli_tau_0 )
+  gammaPhiAB=kron( pauli_sigma_x, pauli_tau_x )
   !
   allocate(Hloc(Nspin,Nspin,Norb,Norb))
   allocate(H0(Nso))

diff --git a/test/src/ED_GENERAL/Makefile b/test/src/ED_GENERAL/Makefile
@@ -6,7 +6,7 @@ FFLAGS= ${FFLAG} ${FPPMPI}
 .SUFFIXES: .f90
 .PHONY: clean
 
-GLOB_INC:=$(shell pkg-config --cflags scifor dmft_ed)
+GLOB_INC:=$(shell pkg-config --cflags scifor edipack2)
 
 all:  NORMAL SUPERC #NONSU2
 

diff --git a/test/src/ED_HYBRID/Makefile b/test/src/ED_HYBRID/Makefile
@@ -6,7 +6,7 @@ FFLAGS= ${FFLAG} ${FPPMPI}
 .SUFFIXES: .f90
 .PHONY: clean
 
-GLOB_INC:=$(shell pkg-config --cflags scifor dmft_ed)
+GLOB_INC:=$(shell pkg-config --cflags scifor edipack2)
 
 
 all:

diff --git a/test/src/ED_NORMAL/ED_NORMAL/Makefile b/test/src/ED_NORMAL/ED_NORMAL/Makefile
@@ -12,8 +12,8 @@ OBJS=../../ASSERTING.o
 
 #NO NEED TO CHANGE DOWN HERE, only expert mode.
 #########################################################################
-GLOB_INC:=$(shell pkg-config --cflags dmft_ed scifor)
-GLOB_LIB:=$(shell pkg-config --libs   dmft_ed scifor | sed  "s/;/ /g"  | sed 's/\\/  /g')
+GLOB_INC:=$(shell pkg-config --cflags edipack2 scifor)
+GLOB_LIB:=$(shell pkg-config --libs   edipack2 scifor | sed  "s/;/ /g"  | sed 's/\\/  /g')
 
 
 ifeq ($(PLAT),intel)

diff --git a/test/src/ED_NORMAL/ED_NORMAL/ed_normal_normal.f90 b/test/src/ED_NORMAL/ED_NORMAL/ed_normal_normal.f90
@@ -1,5 +1,5 @@
 program ed_normal_normal
-  USE DMFT_ED
+  USE EDIPACK2
   USE SCIFOR
   USE MPI
   USE SF_MPI

diff --git a/test/src/ED_NORMAL/ED_SUPERC/Makefile b/test/src/ED_NORMAL/ED_SUPERC/Makefile
@@ -11,8 +11,8 @@ OBJS=../../ASSERTING.o
 
 #NO NEED TO CHANGE DOWN HERE, only expert mode.
 #########################################################################
-GLOB_INC:=$(shell pkg-config --cflags dmft_ed scifor)
-GLOB_LIB:=$(shell pkg-config --libs   dmft_ed scifor | sed  "s/;/ /g"  | sed 's/\\/  /g')
+GLOB_INC:=$(shell pkg-config --cflags edipack2 scifor)
+GLOB_LIB:=$(shell pkg-config --libs   edipack2 scifor | sed  "s/;/ /g"  | sed 's/\\/  /g')
 
 
 ifeq ($(PLAT),intel)